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Update to using emmet's Q-Chem schema #1931

Merged
merged 40 commits into from
Mar 22, 2024
Merged

Update to using emmet's Q-Chem schema #1931

merged 40 commits into from
Mar 22, 2024

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Andrew-S-Rosen
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Andrew-S-Rosen and others added 30 commits December 20, 2023 12:07
@Andrew-S-Rosen
Update Q-Chem schema
67f2d93
@deepsource-autofix
style: format code with Black, isort and Prettier
d13cd24 
This commit fixes the style issues introduced in 67f2d93 according to the output
from Black, isort and Prettier.

Details: #1393
@Andrew-S-Rosen
Merge branch 'main' into qchemschemaupdate
7ffe45e
@Andrew-S-Rosen
Merge branch 'main' into qchemschemaupdate
9b85989
@Andrew-S-Rosen
Merge branch 'main' into qchemschemaupdate
5e4e64c
@deepsource-autofix
refactor: autofix issues in 1 file
48d1fb8 
Resolved issues in src/quacc/calculators/qchem/io.py with DeepSource Autofix
@Andrew-S-Rosen
Merge branch 'main' into qchemschemaupdate
cc4ab0d
@Andrew-S-Rosen
Update io.py
d8812ff
@Andrew-S-Rosen
Update test_qchem_recipes.py
ed59021
@deepsource-autofix
style: format code with Black, isort and Prettier
10178b8 
This commit fixes the style issues introduced in ed59021 according to the output
from Black, isort and Prettier.

Details: #1393
@Andrew-S-Rosen
fix
2782498
@Andrew-S-Rosen
fix
ac5c4e1
@Andrew-S-Rosen
Merge branch 'main' into qchemschemaupdate
7d20601
@Andrew-S-Rosen
Update requirements.txt
bce96c6
@Andrew-S-Rosen
Update pyproject.toml
d86529c
@Andrew-S-Rosen
Merge branch 'main' into qchemschemaupdate
8b594c2
@Andrew-S-Rosen
Update io.py
056f939
@Andrew-S-Rosen
Update qchem.py
517f788
@Andrew-S-Rosen
Update test_qchem_recipes.py
77a0035
@Andrew-S-Rosen
Update test_qchem_recipes.py
f61f9c2
@Andrew-S-Rosen
Update test_qchem.py
466d945
@Andrew-S-Rosen
Merge branch 'main' into qchemschemaupdate
bbb2d24
@Andrew-S-Rosen
Update io.py
35c996f
@Andrew-S-Rosen
Merge branch 'main' into qchemschemaupdate
51e9f8f
@Andrew-S-Rosen
Merge branch 'main' into qchemschemaupdate
dc2d7e5
@Andrew-S-Rosen
Merge branch 'main' into qchemschemaupdate
5b18b5e
@Andrew-S-Rosen
Merge branch 'main' into qchemschemaupdate
159a4a4
@Andrew-S-Rosen
Update pyproject.toml
4c0ab0f
@Andrew-S-Rosen
Update requirements.txt
92142c4
@Andrew-S-Rosen
Merge branch 'main' into qchemschemaupdate
56d7fab
@Andrew-S-Rosen Andrew-S-Rosen enabled auto-merge (squash) March 21, 2024 05:44
@codecov Codecov
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codecov bot commented Mar 22, 2024

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 99.29%. Comparing base (0a3d496) to head (20aa6b9).

Additional details and impacted files 
@@            Coverage Diff             @@
##             main    #1931      +/-   ##
==========================================
- Coverage   99.29%   99.29%   -0.01%     
==========================================
  Files          81       81              
  Lines        3275     3272       -3     
==========================================
- Hits         3252     3249       -3     
  Misses         23       23

☔ View full report in Codecov by Sentry.
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@Andrew-S-Rosen Andrew-S-Rosen merged commit b831fa7 into main Mar 22, 2024
21 checks passed
@Andrew-S-Rosen Andrew-S-Rosen deleted the qchemschemaupdate branch March 22, 2024 21:53
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